Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:40:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 33 21 6 2105 1119 164 Max 34 22 7 2114 1144 172 Sum 2405 1579 447 151799 81623 12063 bravais-lattice index = 14 lattice parameter (alat) = 7.7479 a.u. unit-cell volume = 2387.9730 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 242.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.747877 celldm(2)= 2.078049 celldm(3)= 2.470732 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 2.078049 0.000000 ) a(3) = ( 0.000000 0.000000 2.470732 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.481221 -0.000000 ) b(3) = ( 0.000000 0.000000 0.404738 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Sb 5.00 121.76000 Sb( 1.00) I 7.00 126.90450 I( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0390244 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2353659 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0390244 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2353659 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0390244 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2353659 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0390244 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2353659 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1349128), wk = 0.0444444 k( 3) = ( 0.0000000 0.1604069 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1604069 0.1349128), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1349128), wk = 0.0888889 k( 7) = ( 0.2000000 0.1604069 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1604069 0.1349128), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1349128), wk = 0.0888889 k( 11) = ( 0.4000000 0.1604069 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1604069 0.1349128), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 151799 G-vectors FFT dimensions: ( 40, 80, 96) Smooth grid: 81623 G-vectors FFT dimensions: ( 32, 72, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 316, 86) NL pseudopotentials 0.98 Mb ( 158, 408) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2109) G-vector shells 0.01 Mb ( 1061) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.66 Mb ( 316, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 1.07 Mb ( 408, 2, 86) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 71.99722, renormalised to 72.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 9.2 secs per-process dynamical memory: 54.6 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.29E-04, avg # of iterations = 1.6 total cpu time spent up to now is 19.1 secs total energy = -296.86229287 Ry Harris-Foulkes estimate = -297.32705990 Ry estimated scf accuracy < 0.64201700 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-04, avg # of iterations = 3.0 total cpu time spent up to now is 26.2 secs total energy = -296.93927214 Ry Harris-Foulkes estimate = -297.46021464 Ry estimated scf accuracy < 1.20561103 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-04, avg # of iterations = 2.2 total cpu time spent up to now is 31.7 secs total energy = -297.17236437 Ry Harris-Foulkes estimate = -297.17754857 Ry estimated scf accuracy < 0.01144920 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-05, avg # of iterations = 4.1 total cpu time spent up to now is 39.9 secs total energy = -297.17659720 Ry Harris-Foulkes estimate = -297.17959380 Ry estimated scf accuracy < 0.00656207 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.11E-06, avg # of iterations = 2.2 total cpu time spent up to now is 45.5 secs total energy = -297.17792974 Ry Harris-Foulkes estimate = -297.17829780 Ry estimated scf accuracy < 0.00078692 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-06, avg # of iterations = 2.2 total cpu time spent up to now is 51.4 secs total energy = -297.17814871 Ry Harris-Foulkes estimate = -297.17815835 Ry estimated scf accuracy < 0.00002837 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-08, avg # of iterations = 2.9 total cpu time spent up to now is 57.7 secs total energy = -297.17815907 Ry Harris-Foulkes estimate = -297.17815788 Ry estimated scf accuracy < 0.00000093 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 3.6 total cpu time spent up to now is 64.8 secs total energy = -297.17816026 Ry Harris-Foulkes estimate = -297.17815987 Ry estimated scf accuracy < 0.00000016 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-10, avg # of iterations = 2.1 total cpu time spent up to now is 70.9 secs total energy = -297.17816056 Ry Harris-Foulkes estimate = -297.17816041 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-11, avg # of iterations = 2.9 total cpu time spent up to now is 77.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10221 PWs) bands (ev): -8.6630 -8.6630 -8.3277 -8.3277 -7.3119 -7.3119 -7.0941 -7.0941 -7.0747 -7.0747 -6.8294 -6.8294 -6.8205 -6.8205 -6.7970 -6.7970 -3.8213 -3.8213 -3.4776 -3.4776 -2.6935 -2.6935 -2.1421 -2.1421 0.8168 0.8168 0.9561 0.9561 1.5474 1.5474 1.6726 1.6726 1.8425 1.8425 1.9201 1.9201 2.0007 2.0007 2.1476 2.1476 2.9742 2.9742 3.1451 3.1451 3.1925 3.1925 3.3011 3.3011 3.4290 3.4290 3.4581 3.4581 3.4625 3.4625 3.7431 3.7431 3.8185 3.8185 3.8637 3.8637 4.0689 4.0689 4.1265 4.1265 4.2717 4.2717 4.4859 4.4859 4.4904 4.4904 4.6194 4.6194 6.4764 6.4764 6.8625 6.8625 7.1084 7.1084 7.2526 7.2526 7.3042 7.3042 7.5558 7.5558 7.8128 7.8128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1349 ( 10192 PWs) bands (ev): -8.5912 -8.5912 -8.4252 -8.4252 -7.3269 -7.3269 -7.1931 -7.1931 -6.9087 -6.9087 -6.8754 -6.8754 -6.8312 -6.8312 -6.7342 -6.7342 -3.8098 -3.8098 -3.6509 -3.6509 -2.4854 -2.4854 -2.2221 -2.2221 0.7809 0.7809 0.8683 0.8683 1.6288 1.6288 1.7344 1.7344 1.9091 1.9091 2.0100 2.0100 2.0904 2.0904 2.2985 2.2985 2.6861 2.6861 2.9793 2.9793 3.1722 3.1722 3.1964 3.1964 3.3439 3.3439 3.4020 3.4020 3.4849 3.4849 3.5791 3.5791 3.6745 3.6745 3.8301 3.8301 4.1013 4.1013 4.2895 4.2895 4.4088 4.4088 4.6306 4.6306 4.8110 4.8110 4.8433 4.8433 6.4262 6.4262 6.6504 6.6504 6.9665 6.9665 7.1405 7.1405 7.2330 7.2330 7.4941 7.4941 7.7081 7.7084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1604-0.0000 ( 10204 PWs) bands (ev): -8.5754 -8.5754 -8.4016 -8.4016 -7.2661 -7.2661 -7.2626 -7.2626 -7.0877 -7.0877 -7.0626 -7.0626 -6.6587 -6.6587 -6.5970 -6.5970 -3.7427 -3.7427 -3.5636 -3.5636 -2.4880 -2.4880 -2.2135 -2.2135 0.6118 0.6118 0.6334 0.6334 1.3856 1.3856 1.5084 1.5084 1.7715 1.7715 1.8985 1.8985 2.3393 2.3393 2.5746 2.5746 2.7563 2.7563 2.9908 2.9908 3.0830 3.0830 3.2438 3.2438 3.3469 3.3469 3.5203 3.5203 3.7202 3.7202 3.8350 3.8350 3.8385 3.8385 3.9408 3.9408 4.1271 4.1271 4.1883 4.1883 4.3985 4.3985 4.4645 4.4645 4.7365 4.7365 4.8812 4.8812 6.5964 6.5964 6.8835 6.8835 6.9646 6.9646 7.2438 7.2438 7.2689 7.2689 7.5604 7.5604 7.7399 7.7412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1604 0.1349 ( 10193 PWs) bands (ev): -8.5256 -8.5256 -8.4354 -8.4354 -7.4504 -7.4504 -7.3781 -7.3781 -6.8973 -6.8973 -6.8331 -6.8331 -6.6927 -6.6927 -6.6610 -6.6610 -3.7570 -3.7570 -3.6701 -3.6701 -2.3918 -2.3918 -2.2589 -2.2589 0.6310 0.6310 0.7120 0.7120 1.5977 1.5977 1.6879 1.6879 1.8501 1.8501 1.9265 1.9265 2.0922 2.0922 2.3681 2.3681 2.4308 2.4308 2.6416 2.6416 3.1327 3.1327 3.1835 3.1835 3.4377 3.4377 3.5744 3.5744 3.7213 3.7213 3.8070 3.8070 3.9129 3.9129 3.9349 3.9349 4.2521 4.2521 4.4203 4.4203 4.6076 4.6076 4.6415 4.6415 4.7909 4.7909 4.8766 4.8766 6.3328 6.3328 6.5304 6.5304 7.0019 7.0019 7.1711 7.1711 7.3135 7.3135 7.3704 7.3704 7.7013 7.7015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 10181 PWs) bands (ev): -8.4214 -8.4214 -8.1073 -8.1073 -7.1593 -7.1593 -7.0050 -7.0050 -6.9709 -6.9709 -6.8009 -6.8009 -6.7362 -6.7362 -6.7222 -6.7222 -3.8888 -3.8888 -3.6926 -3.6926 -2.8013 -2.8013 -2.3878 -2.3878 0.7620 0.7620 0.9202 0.9202 0.9680 0.9680 1.0909 1.0909 1.2063 1.2063 1.8790 1.8790 1.9883 1.9883 2.1331 2.1331 2.2377 2.2377 2.3827 2.3827 2.5086 2.5086 2.6885 2.6885 3.0404 3.0404 3.2075 3.2075 3.3096 3.3096 3.5151 3.5151 3.8595 3.8595 3.9517 3.9517 4.2076 4.2076 4.3523 4.3523 4.5056 4.5056 4.6304 4.6304 4.7133 4.7133 4.9826 4.9826 6.9490 6.9490 6.9906 6.9906 7.2290 7.2290 7.3205 7.3205 7.4088 7.4088 7.5070 7.5070 7.7114 7.7114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1349 ( 10191 PWs) bands (ev): -8.3539 -8.3539 -8.1985 -8.1985 -7.1730 -7.1730 -7.0742 -7.0742 -6.8356 -6.8356 -6.8177 -6.8177 -6.7830 -6.7830 -6.6662 -6.6662 -3.8775 -3.8775 -3.7843 -3.7843 -2.6625 -2.6625 -2.4615 -2.4615 0.6559 0.6559 0.7251 0.7251 1.0209 1.0209 1.1412 1.1412 1.3294 1.3294 1.5902 1.5902 1.9351 1.9351 2.0543 2.0543 2.5321 2.5321 2.6361 2.6361 2.7455 2.7455 2.9226 2.9226 3.1610 3.1610 3.3508 3.3508 3.3870 3.3870 3.4685 3.4685 3.7566 3.7566 3.8902 3.8902 4.0553 4.0553 4.1355 4.1355 4.2774 4.2774 4.4898 4.4898 4.5803 4.5803 4.7292 4.7292 6.8107 6.8107 7.0374 7.0374 7.2595 7.2595 7.4179 7.4179 7.7492 7.7492 7.8685 7.8685 8.0440 8.0442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1604-0.0000 ( 10198 PWs) bands (ev): -8.3383 -8.3383 -8.1752 -8.1752 -7.1586 -7.1586 -7.1355 -7.1355 -6.9788 -6.9788 -6.9367 -6.9367 -6.6203 -6.6203 -6.5812 -6.5812 -3.8362 -3.8362 -3.7330 -3.7330 -2.6612 -2.6612 -2.4576 -2.4576 0.7156 0.7156 0.8052 0.8052 0.9176 0.9176 1.0297 1.0297 1.3246 1.3246 1.6260 1.6260 1.7871 1.7871 1.9498 1.9498 2.1834 2.1834 2.4602 2.4602 2.6973 2.6973 2.8812 2.8812 3.1321 3.1321 3.2239 3.2239 3.5213 3.5213 3.6858 3.6858 3.9931 3.9931 4.0583 4.0583 4.1888 4.1888 4.3068 4.3068 4.4551 4.4551 4.6314 4.6314 4.6987 4.6987 4.9309 4.9309 6.5046 6.5046 6.8072 6.8072 7.0891 7.0891 7.2485 7.2485 7.6687 7.6687 7.7983 7.7983 8.0541 8.0542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1604 0.1349 ( 10196 PWs) bands (ev): -8.2919 -8.2919 -8.2075 -8.2075 -7.2971 -7.2971 -7.2380 -7.2380 -6.8115 -6.8115 -6.7701 -6.7701 -6.6539 -6.6539 -6.6312 -6.6312 -3.8322 -3.8322 -3.7809 -3.7809 -2.6077 -2.6077 -2.5071 -2.5071 0.6389 0.6389 0.7142 0.7142 0.8480 0.8480 0.9701 0.9701 1.4207 1.4207 1.6109 1.6109 1.9899 1.9899 2.2627 2.2627 2.4353 2.4353 2.5795 2.5795 2.7020 2.7020 2.8522 2.8522 3.0108 3.0108 3.1635 3.1635 3.4166 3.4166 3.5511 3.5511 3.9142 3.9142 4.0198 4.0198 4.1205 4.1205 4.2092 4.2092 4.4014 4.4014 4.5000 4.5000 4.6086 4.6086 4.7558 4.7558 6.8505 6.8505 7.0689 7.0689 7.2695 7.2695 7.4760 7.4760 7.5921 7.5921 7.8232 7.8232 7.9265 7.9265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 10212 PWs) bands (ev): -7.7782 -7.7782 -7.5474 -7.5474 -7.0811 -7.0811 -7.0427 -7.0427 -6.8038 -6.8038 -6.7278 -6.7278 -6.6434 -6.6434 -6.6319 -6.6319 -3.8566 -3.8566 -3.7985 -3.7985 -3.3121 -3.3121 -3.1549 -3.1549 0.2540 0.2540 0.3159 0.3159 0.3845 0.3845 0.4440 0.4440 1.1475 1.1475 1.4222 1.4222 1.6002 1.6002 1.9081 1.9081 2.3025 2.3025 2.4006 2.4006 2.5442 2.5442 2.6420 2.6420 2.8172 2.8172 3.0584 3.0584 3.1523 3.1523 3.2611 3.2611 3.4367 3.4367 3.5753 3.5753 3.8481 3.8481 3.9335 3.9335 4.2111 4.2111 4.2985 4.2985 4.4359 4.4359 4.4875 4.4875 6.9747 6.9747 7.3456 7.3456 7.6407 7.6407 7.7201 7.7201 7.7971 7.7971 7.9619 7.9619 8.1278 8.1278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1349 ( 10222 PWs) bands (ev): -7.7278 -7.7278 -7.6137 -7.6137 -7.0716 -7.0716 -7.0524 -7.0524 -6.7964 -6.7964 -6.7249 -6.7249 -6.6614 -6.6614 -6.6061 -6.6061 -3.8463 -3.8463 -3.8176 -3.8176 -3.2717 -3.2717 -3.1938 -3.1938 0.3016 0.3016 0.3390 0.3390 0.5037 0.5037 0.6808 0.6808 1.0897 1.0897 1.1433 1.1433 1.5089 1.5089 1.7219 1.7219 2.0164 2.0164 2.1450 2.1450 2.4311 2.4311 2.5721 2.5721 3.0004 3.0004 3.1588 3.1588 3.4128 3.4128 3.4679 3.4679 3.6079 3.6079 3.6989 3.6989 3.8361 3.8361 3.9429 3.9429 4.1856 4.1856 4.2275 4.2275 4.6719 4.6719 4.8136 4.8136 6.9037 6.9037 7.1559 7.1559 7.2631 7.2631 7.3925 7.3925 7.5308 7.5308 7.7313 7.7313 8.0388 8.0389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1604-0.0000 ( 10212 PWs) bands (ev): -7.7146 -7.7146 -7.5945 -7.5945 -7.0954 -7.0954 -7.0877 -7.0877 -6.7718 -6.7718 -6.7178 -6.7178 -6.6450 -6.6450 -6.6406 -6.6406 -3.8388 -3.8388 -3.8103 -3.8103 -3.2763 -3.2763 -3.1983 -3.1983 0.2844 0.2844 0.3687 0.3687 0.4142 0.4142 0.4895 0.4895 1.3898 1.3898 1.4949 1.4949 1.6853 1.6853 1.8216 1.8216 2.0189 2.0189 2.1594 2.1594 2.3958 2.3958 2.5480 2.5480 2.9725 2.9725 3.0408 3.0408 3.2650 3.2650 3.3228 3.3228 3.4896 3.4896 3.7396 3.7396 3.7949 3.7949 3.9378 3.9378 4.0894 4.0894 4.1606 4.1606 4.2665 4.2665 4.3123 4.3123 7.0784 7.0784 7.2439 7.2439 7.5541 7.5541 7.7828 7.7828 7.8610 7.8610 7.9791 7.9791 8.0509 8.0509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1604 0.1349 ( 10203 PWs) bands (ev): -7.6816 -7.6816 -7.6202 -7.6202 -7.1084 -7.1084 -7.1065 -7.1065 -6.7563 -6.7563 -6.7211 -6.7211 -6.6521 -6.6521 -6.6223 -6.6223 -3.8224 -3.8224 -3.8059 -3.8059 -3.2672 -3.2672 -3.2269 -3.2269 0.3182 0.3182 0.3280 0.3280 0.5396 0.5396 0.5829 0.5829 1.2315 1.2315 1.3433 1.3433 1.5739 1.5739 1.7366 1.7366 2.0411 2.0411 2.2791 2.2791 2.4320 2.4320 2.5690 2.5690 2.8544 2.8544 3.0583 3.0583 3.1679 3.1679 3.2773 3.2773 3.5350 3.5350 3.6496 3.6496 3.7714 3.7714 3.9117 3.9117 4.1556 4.1556 4.3811 4.3811 4.4532 4.4532 4.6780 4.6780 7.0079 7.0079 7.0817 7.0817 7.4450 7.4450 7.6247 7.6247 7.8120 7.8120 7.9600 7.9600 8.0886 8.0886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.5229 ev ! total energy = -297.17816071 Ry Harris-Foulkes estimate = -297.17816068 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 19.97988985 Ry hartree contribution = 23.65651596 Ry xc contribution = -132.03083953 Ry ewald contribution = -208.78372699 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file SbSI.save init_run : 2.16s CPU 2.28s WALL ( 1 calls) electrons : 67.71s CPU 68.35s WALL ( 1 calls) Called by init_run: wfcinit : 1.67s CPU 1.71s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 56.12s CPU 56.62s WALL ( 11 calls) sum_band : 9.63s CPU 9.72s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.06s CPU 0.07s WALL ( 11 calls) newd : 1.91s CPU 1.93s WALL ( 11 calls) mix_rho : 0.05s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.15s WALL ( 276 calls) cegterg : 53.70s CPU 54.17s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.75s CPU 1.80s WALL ( 132 calls) addusdens : 0.99s CPU 0.99s WALL ( 11 calls) Called by *egterg: h_psi : 37.11s CPU 37.45s WALL ( 494 calls) s_psi : 3.48s CPU 3.49s WALL ( 494 calls) g_psi : 0.04s CPU 0.04s WALL ( 350 calls) cdiaghg : 10.36s CPU 10.34s WALL ( 470 calls) cegterg:over : 1.89s CPU 1.90s WALL ( 350 calls) cegterg:upda : 0.96s CPU 1.04s WALL ( 350 calls) cegterg:last : 0.34s CPU 0.40s WALL ( 132 calls) cdiaghg:chol : 0.39s CPU 0.43s WALL ( 470 calls) cdiaghg:inve : 0.34s CPU 0.31s WALL ( 470 calls) cdiaghg:para : 0.67s CPU 0.73s WALL ( 940 calls) Called by h_psi: h_psi:vloc : 30.64s CPU 31.01s WALL ( 494 calls) h_psi:vnl : 6.42s CPU 6.39s WALL ( 494 calls) add_vuspsi : 3.36s CPU 3.38s WALL ( 494 calls) General routines calbec : 4.14s CPU 4.05s WALL ( 626 calls) fft : 0.20s CPU 0.22s WALL ( 335 calls) ffts : 0.06s CPU 0.05s WALL ( 88 calls) fftw : 34.99s CPU 35.42s WALL ( 152712 calls) interpolate : 0.11s CPU 0.11s WALL ( 88 calls) Parallel routines fft_scatter : 25.44s CPU 25.76s WALL ( 153135 calls) PWSCF : 1m15.21s CPU 1m21.25s WALL This run was terminated on: 5:41:49 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=